54676537
 OpenBabel05082101323D

 41 43  0  0  1  0  0  0  0  0999 V2000
   -3.3033    0.3316   -1.3989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0718   -0.7228    1.0424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0763    1.9922   -2.3535 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2433    1.7894    2.1739 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2481   -2.4554   -0.6335 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.8702   -0.9904    0.8784 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0487   -1.4070    0.0264 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.2358    1.5698   -0.8780 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9823    0.7105   -0.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1452    2.8386   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5135    0.7797   -0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0845   -0.3072    0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3281   -1.0713    0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1392    1.0745   -1.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4414    1.2237    0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7574   -0.3887   -1.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3264    2.5729    1.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4052   -0.7267   -0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6128    0.4993    0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9287   -1.1131   -1.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4954   -2.1375    1.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8564   -0.6690   -0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5779    3.2937    1.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6248   -1.4028   -0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7115   -2.8258    1.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7750   -2.4584    0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3088    1.8952   -1.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6106    3.4923   -0.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0519    3.4514    0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3385    2.1294    0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0520   -0.7428   -2.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3159    0.8766    1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0863   -2.0172   -1.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7056   -2.4550    1.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4309    4.3723    1.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7942    3.0626    2.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4205    2.9695    1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4504   -1.1131   -1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8283   -3.6477    1.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0526   -1.6937    1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7176   -2.9944    0.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  0  0  0  0
  2 12  1  0  0  0  0
  2 40  1  0  0  0  0
  3 14  2  0  0  0  0
  4 17  2  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  6  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 17  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 18  1  0  0  0  0
 13 21  2  0  0  0  0
 15 19  1  0  0  0  0
 15 30  1  0  0  0  0
 16 20  2  0  0  0  0
 16 31  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  2  0  0  0  0
 19 22  2  0  0  0  0
 19 32  1  0  0  0  0
 20 22  1  0  0  0  0
 20 33  1  0  0  0  0
 21 25  1  0  0  0  0
 21 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 26  1  0  0  0  0
 24 38  1  0  0  0  0
 25 26  2  0  0  0  0
 25 39  1  0  0  0  0
 26 41  1  0  0  0  0
M  CHG  2   5  -1   7   1
M  END
>  <PUBCHEM_COMPOUND_CID>
54676537

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
30
13
18
19
33
4
32
21
34
22
20
14
12
8
26
31
16
17
9
15
29
24
25
6
28
3
2
11
27
7
5
10
23

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.23
10 0.06
11 -0.14
12 0.05
13 0.03
14 0.71
15 -0.15
16 -0.15
17 0.45
18 0.08
19 -0.15
2 -0.53
20 -0.15
21 -0.15
22 0.13
23 0.06
24 -0.15
25 -0.15
26 -0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
38 0.15
39 0.15
4 -0.57
40 0.45
41 0.15
5 -0.52
6 -0.52
7 0.91
8 0.28
9 -0.12

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 anion
1 6 acceptor
6 1 9 12 13 14 18 rings
6 11 15 16 19 20 22 rings
6 13 18 21 24 25 26 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
26

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
9

>  <PUBCHEM_CONFORMER_ID>
03424C390000000D

>  <PUBCHEM_MMFF94_ENERGY>
93.5557

>  <PUBCHEM_FEATURE_SELFOVERLAP>
45.78

>  <PUBCHEM_SHAPE_FINGERPRINT>
10948715 1 9799424307798855473
11582403 64 16106048260063038229
11796584 16 18040987449537163570
12293681 160 17766255605978700469
12293681 4 18202005391934930713
12363563 72 18338248136241705422
12403259 226 18263641943228525695
12422481 6 16772418178455217801
12506688 2 18267029525241169891
12633257 1 17701554011265973319
12760667 363 18410577275139176059
13134695 92 18057884839017530625
13533116 47 17908995640732842451
13544653 18 18341334482444352910
13631057 29 18334576828894949258
13965767 371 14978028395932703363
13994607 96 11455879248531139241
14178342 30 18197512726898273654
14251740 79 18187083910368974571
14341114 328 14764344968384730506
14790565 3 17683511850251687061
14840074 17 17346035705432643472
14866123 147 18124322601328891019
17980427 23 12247677193130043611
1813 80 17560534987318783925
21049683 118 16836546978906973576
23175994 123 18343863338019479657
23419403 2 18198606895165156049
23526113 38 18267003098402823909
23557571 272 18412261697040794374
23559900 14 17968651739144369501
24893992 56 18411992356771086705
3027735 51 18113902602467982675
3286 77 18198909308782018175
3380486 145 17985807440558152044
463206 1 18337392758987499058
484985 159 18266184919938651786
59755656 520 17977951180859338620
633830 44 13191166917753355117

>  <PUBCHEM_SHAPE_MULTIPOLES>
494.87
9.46
3.41
1.72
6.45
1.35
-0.03
-10.48
0.49
-1.12
1.4
-0.81
0.98
1.23

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1086.649

>  <PUBCHEM_SHAPE_VOLUME>
264.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
